5-[4-(methylamino)but-1-enyl]-1,2-benzoxazol-3-amine

C12H15N3O — CID 170495935

IUPAC5-[4-(methylamino)but-1-enyl]-1,2-benzoxazol-3-amine
SMILESCNCCC=Cc1ccc2onc(N)c2c1
InChIInChI=1S/C12H15N3O/c1-14-7-3-2-4-9-5-6-11-10(8-9)12(13)15-16-11/h2,4-6,8,14H,3,7H2,1H3,(H2,13,15)
InChIKeyMHLTWRVGLMBJMS-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.03
Rot. Bonds4

About 5-[4-(methylamino)but-1-enyl]-1,2-benzoxazol-3-amine

5-[4-(methylamino)but-1-enyl]-1,2-benzoxazol-3-amine (PubChem CID 170495935) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 5-[4-(methylamino)but-1-enyl]-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name5-[4-(methylamino)but-1-enyl]-1,2-benzoxazol-3-amine
PubChem CID170495935
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name5-[4-(methylamino)but-1-enyl]-1,2-benzoxazol-3-amine
SMILESCNCCC=Cc1ccc2onc(N)c2c1
InChIInChI=1S/C12H15N3O/c1-14-7-3-2-4-9-5-6-11-10(8-9)12(13)15-16-11/h2,4-6,8,14H,3,7H2,1H3,(H2,13,15)
InChIKeyMHLTWRVGLMBJMS-UHFFFAOYSA-N
XLogP2.03
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-[4-(methylamino)but-1-enyl]pyridin-3-ol
CID 170495435
2-bromo-4-[4-(methylamino)but-1-enyl]phenol
CID 170496795
N-methyl-4-(3-trimethylsilylphenyl)but-3-en-1-amine
CID 170495970
2-amino-5-[4-(methylamino)but-1-enyl]benzonitrile
CID 170495703
5-[4-(methylamino)but-1-enyl]pyrimidin-2-amine
CID 170495291
N-methyl-4-(1-methylindazol-6-yl)but-3-en-1-amine
CID 170495931
4-[4-(aminomethyl)phenyl]-N-methylbut-3-en-1-amine
CID 170495473
4-[(Z)-4-(methylamino)but-1-enyl]phenol
CID 117268085
N-methyl-4-(6-methyl-3-pyridinyl)but-3-en-1-amine
CID 54149645
4-(3-chloro-4-fluorophenyl)-N-methylbut-3-en-1-amine
CID 170495335
4-(2-chloro-4-pyridinyl)-N-methylbut-3-en-1-amine
CID 170495263
(E)-3-[4-[4-(methylamino)but-1-enyl]phenyl]prop-2-enal
CID 170496048

Frequently Asked Questions

What is the IUPAC name of 5-[4-(methylamino)but-1-enyl]-1,2-benzoxazol-3-amine?
The IUPAC name of 5-[4-(methylamino)but-1-enyl]-1,2-benzoxazol-3-amine (CID 170495935) is 5-[4-(methylamino)but-1-enyl]-1,2-benzoxazol-3-amine.
What is the SMILES notation for 5-[4-(methylamino)but-1-enyl]-1,2-benzoxazol-3-amine?
The canonical SMILES for 5-[4-(methylamino)but-1-enyl]-1,2-benzoxazol-3-amine is CNCCC=Cc1ccc2onc(N)c2c1.
What is the InChIKey of 5-[4-(methylamino)but-1-enyl]-1,2-benzoxazol-3-amine?
The InChIKey is MHLTWRVGLMBJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-14-7-3-2-4-9-5-6-11-10(8-9)12(13)15-16-11/h2,4-6,8,14H,3,7H2,1H3,(H2,13,15).
What are the key properties of 5-[4-(methylamino)but-1-enyl]-1,2-benzoxazol-3-amine?
5-[4-(methylamino)but-1-enyl]-1,2-benzoxazol-3-amine has a molecular weight of 217.27 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(methylamino)but-1-enyl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 170495935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).